Li-2024-06-05

The current structure dataset comprises 14699 structures. Procedures to generate structures and estimate MLPs are found in A. Seko, J. Appl. Phys. 133, 011101 (2023).

Predictions using Pareto optimal MLPs

These properties are calculated for MLP equilibrium structures obtained by performing local structure optimizations from the DFT equilibrium structures. These DFT equilibrium structures are obtained by optimizing prototype structures that are included in ICSD. As a result, the structure type of the converged structure may sometimes differ from the one shown in the legend.

The other properties predicted using each Pareto optimal MLP are available from column Predictions in the following table.

Pareto optimals (on convex hull)

Name	Time	RMSE	Predictions	Files
polymlp-00002	0.029 / 0.003	13.355 / 0.0360	–	–
polymlp-00008	0.050 / 0.005	7.116 / 0.0297	–	–
polymlp-00035	0.125 / 0.014	4.456 / 0.0130	predictions	polymlp.lammps polymlp.in
polymlp-00122	0.251 / 0.018	1.956 / 0.0122	predictions	polymlp.lammps polymlp.in
polymlp-00125	0.276 / 0.018	1.824 / 0.0116	predictions	polymlp.lammps polymlp.in
polymlp-00151	0.314 / 0.020	1.672 / 0.0091	predictions	polymlp.lammps polymlp.in
polymlp-00154	0.346 / 0.026	1.586 / 0.0086	predictions	polymlp.lammps polymlp.in
polymlp-00159	0.361 / 0.026	1.555 / 0.0085	predictions	polymlp.lammps polymlp.in
polymlp-00183	0.413 / 0.032	1.469 / 0.0076	predictions	polymlp.lammps polymlp.in
polymlp-00188	0.438 / 0.034	1.438 / 0.0076	predictions	polymlp.lammps polymlp.in
polymlp-00106	1.021 / 0.047	1.117 / 0.0095	predictions	polymlp.lammps polymlp.in
polymlp-00135	1.737 / 0.079	0.769 / 0.0069	predictions	polymlp.lammps polymlp.in
polymlp-00136	2.684 / 0.120	0.623 / 0.0057	predictions	polymlp.lammps polymlp.in
polymlp-00165	4.943 / 0.261	0.546 / 0.0051	predictions	polymlp.lammps polymlp.in
polymlp-00252	5.244 / 0.287	0.537 / 0.0051	predictions	polymlp.lammps polymlp.in
polymlp-00166	7.253 / 0.481	0.523 / 0.0050	predictions	polymlp.lammps polymlp.in
polymlp-00253	9.084 / 0.547	0.531 / 0.0049	predictions	polymlp.lammps polymlp.in

Units:

• Time: [ms] (1core/36cores)

• RMSE: [meV/atom]/[eV/ang.]

Column “Time” shows the time required to compute the energy and forces for 1 MD step and 1 atom, which is estimated from 10 runs for a large structure using a workstation with Intel(R) Xeon(R) CPU E5-2695 v4 @ 2.10GHz. Note that these MLPs should be carefully used for extreme structures. The MLPs often return meaningless values for them.

• All Pareto optimal MLPs are available here.